GENERAL INFO

Title: 000296020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.318678976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3307 -0.6083 0.5018 1.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1709 -77.2517 -66.6395 2.2317 3.3559 -3.0467

JOB |

Energies

Energy Value Units
SCF Done: -519.318711168 Eh
Zero-point correction 0.229795 Eh
Thermal correction to Energy 0.242629 Eh
Thermal correction to Enthalpy 0.243573 Eh
Thermal correction to Gibbs Free Energy 0.188902 Eh
Sum of electronic and zero-point Energies -519.088916 Eh
Sum of electronic and thermal Energies -519.076082 Eh
Sum of electronic and thermal Enthalpies -519.075138 Eh
Sum of electronic and thermal Free Energies -519.129809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2831 -0.4490 0.7373 1.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8044 -67.8110 -76.1592 3.8176 2.2666 -4.1110

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